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Physics Condensed Matter Materials Science

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Monday 5 October

Materials Science · Cross-listed from cond-mat.mes-hall

The future of 3D NAND flash technology

Prasanna Venkatesan, Taeyoung Song, Gaurav Thareja et al. (+12 more)

3D NAND flash has become the foundational non-volatile storage platform of the AI era, underpinning workloads from model training to large-scale inference and cold data archival. With roadmaps now targeting kilolayer stacks and tens of trillions of devices per die, scaling is no longer governed primarily by process integration or lithography. Instead, it is increasingly constrained by the physics of charge storage itself: lateral charge migration, electrostatic coupling, read disturb, and transport limitations are entering a margin-limited regime. In this regime, their collective interaction, not any single mechanism, compresses operating margins with each generation. In this Perspective, we examine these converging bottlenecks and argue that sustaining NAND scaling will require application-specific co-optimization rather than a monolithic device roadmap. In this framework, conventional charge-trap flash, ferroelectric storage, alternative channel materials, and system-level integration are best viewed as complementary solutions targeted to distinct tiers of data-centric computing.
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All authors Prasanna Venkatesan, Taeyoung Song, Gaurav Thareja, Luca Larcher, Andrea Padovani, Cristian Zambelli, Shimeng Yu, Suman Datta, Tajana Rosing, Priyankka Ravikumar, Biswajit Ray, Raisul Islam, Wanki Kim, Daewon Ha, Asif Khan

Materials Science · Cross-listed from cs.CL

Agentic schema-guided extraction of materials process knowledge from scientific literature

Sameer Sadruddin and Jennifer D'Souza

Materials literature contains detailed experimental knowledge, but procedures, chemical entities and measurements remain difficult to aggregate because they are reported in heterogeneous forms and depend on process-specific context. We present SciKGExtract, a schema-guided framework that combines large-language-model extraction with chemical normalization and agent-based evaluation and refinement before knowledge-graph integration. We evaluate the framework on 176 atomic-layer-deposition papers describing zinc oxide (ZnO) and indium–gallium–zinc oxide (IGZO), together with an expert-annotated full-schema subset. PubChem normalization improves exact-match extraction F1 for every tested model. For ZnO, the best F1 increases from 0.591 for direct normalized extraction to 0.805 with agentic refinement, whereas the best IGZO result is 0.344, revealing the greater difficulty of multicomponent supercycle processes. Evaluation against a deeply nested schema containing 65 experimental properties and 155 quantitative measurement nodes further exposes errors in process segmentation and numerical assignment. These results show that chemical canonicalization and targeted agentic verification provide complementary controls for converting complex materials literature into reusable, machine-actionable experimental knowledge.
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Materials Science

First-Principles Investigation of Multimodal Toxic Gas Sensing in Carbon-Tuned hBN-Graphene Alloys: Chemiresistive, Work-Function, and Optical Responses

Tanjuma Shikder Jhumu and Ahmed Zubair

Compact, reliable, and cost-effective gas sensors have become a highly demanding subject for safety management in the medical sector, chemical manufacturing, food quality monitoring, agriculture, and industrial safety. Hazardous gas emissions need to be controlled and monitored with fast-responsive and highly sensitive sensing devices. A first-principles study employing density functional theory (DFT) was used to investigate the adsorption behavior of Cl2, CO, CO2, NO, NO2, and HCN gas molecules with our proposed alloys, which consisted of hexagonal boron nitride (hBN) and graphene (Gr). The alloy consisting of 22% carbon (BNGr-2) was found to be most competent for sensing Cl2, CO, CO2, and HCN with sufficient adsorption energy, charge transfer, and bandgap alteration. However, NO and NO2 gas molecules showed more engagement with 33% carbon-proportioned alloy (BNGr-3) in terms of adequate gas sensing properties. NOx gases exhibited the most chemiresistive sensitivity towards the adsorbents. Other gases also showed significant chemiresistive sensitivity and distinct selectivity ratios, which would facilitate these alloys as chemiresistive sensors. Besides, noticeable work function variation (~20%) of these systems manifested potential as work function based sensors. Cl2 and NO2 showed strong physical adsorption, while the rest of the gases were weakly to moderately physisorbed, resulting in very short recovery times (10-1 ~ 10-6 seconds). Additionally, the distinctive absorption spectra observed for the gas analyte systems highlighted the potential of the proposed alloys as optical gas sensors. Temperature variation revealed that all gas molecules can be freed from the adsorbent BNGr-2 at 425 K. These findings imply hBN-Gr alloys as promising gas sensors for pollution auditing.
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Materials Science

Influence of Electrode Thickness and Electrolyte Composition on SEI Formation and Cycle Stability in Binder-Free Hard Carbon Anodes for Na-Ion Batteries

Tien-Nguyen-Khoi Trinh, Adrian Beda, Samar Hajjar-Garreau et al. (+2 more)

Hard carbon self-supported electrodes (HC SSEs) have gained significant interest as an alternative to classical binder-based anode materials for sodium-ion batteries (SIBs), eliminating the need for binders, solvents, conductive carbon, and current collectors. In this work, we investigate the impact of HC thickness and macroporosity, as well as the presence/absence of an electrolyte additive, on the formation of the solid electrolyte interphase (SEI) and electrochemical performance. Three cellulose-based filter paper (FP) precursors with different thicknesses were used to prepare HC SSEs through a pyrolysis process at 1500 {\textdegree}C, and then these were compared with an HC SSE obtained from commercial carbon fabric. The results highlight the importance of appropriate structural, morphological, porosity, and surface chemical properties of the materials to achieve high initial Coulombic efficiency (up to 93%) and high reversible capacity (up to 328 mAh g -1 at 37.2 mA g -1 ). However, the cycle stability was greatly impacted by the electrode thickness/macroporosity and the electrolyte additive. In NaPF6 without fluoroethylene carbonate (FEC) additive, the maximum number of cycles (50) was obtained for the thinnest electrode (79 $\mu$m), while rapid fading (after $\approx$1-5 cycles) was observed for electrode thicknesses >185 $\mu$m. By using the FEC additive, the fading is mitigated and cycling stability (100 cycles) is reached for all the electrodes, except the commercial one (5 cycles), due to its highest thickness (1042 $\mu$m). The improvement in stability could be explained by the buildup of a thin homogeneous inorganic-rich SEI containing more NaF in the presence of FEC, which is more stable, protective, and electronically conductive.
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All authors Tien-Nguyen-Khoi Trinh, Adrian Beda, Samar Hajjar-Garreau, Cyril Vaulot, Camélia Matei Ghimbeu

Materials Science · Cross-listed from quant-ph

Probing Quantum Anomalous Hall Transport Under Microwave Irradiation Using a Topological Circulator

Athul Ashok, Frank Jin, Nick Du et al. (+7 more)

Edge magnetoplasmons (EMPs) provide a platform for probing chiral charge dynamics and nonreciprocal microwave transport in topological quantum materials. However, detecting small perturbations to EMP propagation remains challenging because their signatures in conventional microwave scattering measurements can be weak. Here, we investigate microwave-photon-induced perturbations of EMP transport using a quantum anomalous Hall topological circulator. Pump–probe measurements reveal a strongly frequency-selective response: while microwave irradiation substantially modifies the EMP transmission at several pump frequencies, the transmission remains nearly unchanged at selected frequencies, including 4 and 7 GHz. We further exploit the non-Hermitian mode hybridization of the coupled EMP-resonator system to probe the response near an exceptional point (EP). The pump-induced change in transmission magnitude near the EP is approximately twice that observed away from the EP, demonstrating an enhanced microwave response to perturbations. These results reveal the interplay among chiral EMP transport, microwave-photon-induced perturbations, and non-Hermitian dynamics, and demonstrate the potential of topological circulators as a promising platform for enhanced microwave spectroscopy and sensing.
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All authors Athul Ashok, Frank Jin, Nick Du, Luis A. Martinez, Jenny Zhou, Sean O'Kelley, Zachary J.-R. Espley, Gang Qiu, Kang L. Wang, Dong-Xia Qu

Materials Science

State aligned graph wavelet fingerprints of electron trapping in amorphous Si$_3$N$_4$

Jonathon Cottom and Emilia Olsson

Classifying charge traps in amorphous materials requires the electronic state and the network response to be resolved together. We develop state-aligned graph-wavelet fingerprints and apply them to electron trapping in a-Si$_3$N$_4$, where intrinsic-polaronic trapping, coordination-driven trapping, and charge-driven conversion coexist within one ensemble. Across 415 pairs of relaxed neutral and negatively charged cells, alignment of the trap state before and after localisation connects electronic identity to multiscale structural fingerprints. Charge-driven conversion produces substantial reorganisation across graph scales and increases the fingerprint amplitude. The fingerprint change identifies the transformation each site undergoes, while the occupation-induced level shift tracks localisation gain and graph deformation tracks stabilisation. Charge-induced defect formation dominates the deepest spectral-trap decile: 69% form at sites whose Si–N bond breaks on capture, although this route accounts for 44.2% of the classified traps. The fingerprints unify electronic identity, multiscale network reorganisation and energetic stabilisation in a quantitative framework for resolving charge trapping in amorphous materials.
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Materials Science

Compressed magnetic Moment Tensor Potentials via low-rank matrix and tensor factorizations

Alexey S. Kotykhov, Alexander V. Shapeev, Maxim Rakhuba et al. (+1 more)

We propose a parameter-reduced version of magnetic Moment Tensor Potential (mMTP) based on various matrix and tensor decompositions. The resulting compressed magnetic machine-learning potential reduces the number of parameters by a factor of approximately 1.5-3 without compromising predictive performance on the validation set. We evaluate the performance of the compressed potentials for magnetic, structural, and vibrational properties, as well as in molecular dynamics simulations of Fe-Al and CrN systems. We demonstrate that the simulation results obtained with the compressed mMTP are numerically consistent with those of the original uncompressed model and are in agreement with density functional theory calculations and experimental data.
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All authors Alexey S. Kotykhov, Alexander V. Shapeev, Maxim Rakhuba, Ivan S. Novikov

Materials Science · Cross-listed from cond-mat.supr-con

Two superconducting pairing models with a Kitaev spin-liquid glue: microscopic kernel and parity alternation on odd-fold bond stars

Youping Dai

We construct two superconducting pairing models on doped Kitaev honeycomb, whose microscopic kernels are derived rather than assumed. Both are driven by a bond-local glue neutral between the even- and odd-parity pairing channels; the chirality–parity linkage is set by bond-star geometry, not by the microscopic glue. (i) Model~1(odd-parity sector): the kernel follows from the flux-sector selection rule of the pure model, fixing its component-diagonal, nearest-neighbor separable, rank-one-per-bond form, with $w_\alpha=J_K^2\chi_\alpha\propto r_\alpha m_\alpha$, where $m_\alpha$ follows from the Hellmann–Feynman theorem and $r_\alpha\simeq0.24$ is computed numerically. The spin-vertex state is a unitary triplet with a bond-locked anisotropic $\mathbf d$ vector; its gap is a Gram sum of bond sines, so nodal directions are fixed by geometry. (ii) Model~2(even): the kernel is fixed by the $C_3$ little-group selection rule of a zone-corner chiral phonon, up to a Cooper-channel extension whose momentum constraint we state explicitly. The charge-vertex pairing is a $d+id$ singlet: the parity decomposition $f_\pm=g_\pm+p_\pm$ projects onto $g_\pm$, so chirality is slaved to the phonon polarization, with $C=\pm4$ and $\kappa_{xy}/T=2\kappa_0$. Reversing the pump helicity reverses the Chern number, Kerr rotation, and thermal Hall sign. (iii) General theorem: on odd-fold bond stars, the angular-momentum ladder of a single-star chiral form factor alternates in parity. Every chiral state selected by such a bond-local form factor is a geometrically enforced singlet–triplet composite with universal amplitude ratios ($n=3$: $d\oplus p$; $n=5$: $g\oplus p$ or $d\oplus f$); coherent doubled-star combinations can restore parity purity. The Chern number of the mixed state follows the dominant on-shell component across a topological boundary. The spin glue drives $C=\pm2$; the charge kernel $C=\pm4$.
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Materials Science

Geometrical Confinement of Magnetic Domains and Domain Walls on Two-Dimensional Cylindrical-Shaped Ferromagnetic Surfaces

Gabriel Martínez-Carracedo, Aurelio Hierro-Rodríguez, Amador García-Fuente et al. (+1 more)

The rolling of two-dimensional (2D) van der Waals (vdW) magnetic monolayers into cylindrical architectures provides an ideal platform for confining magnetic domain walls (DWs) without edge-pinning effects. Here, we present a combined analytical and numerical investigation of DW confinement and interaction in ferromagnetic (FM) nanotubes. Using an analytical Heisenberg model on a 2D rectangular lattice, we show that transversal curvature introduces an azimuthal exchange energy penalty that intrinsically compresses the DW width. This model demonstrates excellent quantitative agreement with atomistic Landau-Lifshitz-Gilbert (LLG) spin dynamics simulations. By extending our study to realistic CrSBr (CSB) nanotubes, we model a bound state of two interacting DWs arising from a balance between long-range dipolar attraction and short-range exchange repulsion. Micromagnetic simulations reveal a non-monotonic evolution of the inter-wall distance with the tube perimeter. These findings highlight vdW magnetic nanotubes as robust platforms for stable domain confinement in quasi-one-dimensional spintronic architectures.
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All authors Gabriel Martínez-Carracedo, Aurelio Hierro-Rodríguez, Amador García-Fuente, Jaime Ferrer

Materials Science

Out-of-Plane Oscillating Electric Fields Unlock Low-Temperature Nonequilibrium Superionicity in Quasi-Two-Dimensional AgCrSe2

Jia-Wen Li, Kun Yang, Sheng Meng et al. (+3 more)

Superionic conductors enable exceptionally fast ion transport in solids and offer broad technological potential. However, their highly conductive states are typically accessed only above the order-disorder transition of the mobile-ion sublattice, which limits low-temperature operation. Here, electric-field-responsive machine-learning molecular dynamics reveals a nonequilibrium route to superionic transport in quasi-two-dimensional AgCrSe2 driven by an out-of-plane oscillating electric field. At 300 K, far below the transition temperature near 475 K, the field activates fast in-plane Ag+ transport with an ionic conductivity reaching ~1.7 S/cm. This originates from field-driven dynamic disorder of Ag+ across two equivalent sublattices rather than thermally induced disordering. With increasing frequency, the Ag occupation evolves from complete switching to a highly conductive dynamically disordered state and finally to an ordered state with weak field response. These regimes shift to higher frequencies with increasing temperature or field amplitude, consistent with competition between the driving period and Ag-sublattice response time. At strong fields, this timescale is consistent with field-assisted thermal activation, while weak-field deviations suggest additional dynamics beyond single-ion activation. These results suggest timescale-matched periodic driving as a route to transport-active ionic disorder far below an equilibrium superionic transition.
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All authors Jia-Wen Li, Kun Yang, Sheng Meng, Xinghua Shi, Wei-Hai Fang, Jin Zhang

Materials Science · Cross-listed from cond-mat.mes-hall

Intrinsic spin-orbit coupling in graphene stacks

Guillermo Parra-Martinez, Alejandro Jimeno-Pozo, Ady Stern et al. (+2 more)

The effect of spin-orbit coupling (SOC) in monolayer graphene has been thoroughly studied in the past. Its impact is commonly disregarded since the electronic structure of graphene is almost unaffected. Consequently, SOC has also been ignored in other graphitic systems. In this work, we calculate the intrinsic SOC in stacks of graphene layers from a model that includes all the valence orbitals of carbon as well as the intra-atomic SOC.The leading spin-orbit term in a graphene multilayer combines a Rashba-like spin-flip process with interlayer hopping. We find that this intrinsic term modifies the phase diagram and Fermi surfaces of finite rhombohedral stacks, and it leads to a distinct density-dependence of the magnetization in weak magnetic fields. This Letter shows that, unlike in the single-layer case, SOC has important consequences in multilayer graphitic systems and it should not be neglected when studying their physical properties.
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All authors Guillermo Parra-Martinez, Alejandro Jimeno-Pozo, Ady Stern, Jose Angel Silva-Guillén, Francisco Guinea

Materials Science · Cross-listed from cond-mat.mes-hall

Giant Conductance Enhancement in Graphene Nanoscrolls via Interlayer-Coupled States

Jia-Cheng Li, Ying-Je Lee, Yu An Cheng et al. (+6 more)

Graphene nanoscrolls form a unique radial superlattice whose geometry enables transport behaviors distinct from their flat counterparts. We theoretically demonstrate that rolling a graphene nanoribbon into a few-turn nanoscroll (1.0-1.2 turns) triggers a giant enhancement in longitudinal conductance by an order of magnitude (nearly twentyfold). We show that this effect stems from interlayer hopping between open boundaries, which not only transforms localized edge states into one-dimensional-like conducting channels and also induces a significant Fermi energy shift. Our results reveal an inverse scaling of conductance with turn number, establishing GNSs as a platform for geometry-driven quantum transport and offering a tunable approach to engineering nanoarchitectural electronic states.
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All authors Jia-Cheng Li, Ying-Je Lee, Yu An Cheng, Yu-Hsiang Fu, Xuan-Fu Huang, Yu-Jie Zhong, Ion Cosma Fulga, Carmine Ortix, Ching-Hao Chang

Materials Science

Deconvoluting Mechanisms of Radiation-Induced Grain Boundary Segregation in Dilute Ni-X (X = Fe, Cr, Mn) Alloys via Ion Irradiation and Phase-field Modeling

Sohail Shah, Sourabh Bhagwan Kadambi, Anshul Kamboj et al. (+7 more)

Radiation-induced composition redistribution at grain boundaries (GBs) in Ni-based structural alloys poses a critical challenge for the long-term deployment of advanced nuclear reactors. The mechanisms governing solute-specific segregation remain poorly understood because defect-mediated transport, thermodynamic driving forces, and competing microstructural sinks can all contribute under irradiation. We perform systematic Ni2+ ion irradiations on dilute Ni-Fe, Ni-Cr, and Ni-Mn binary alloys at 500, 800, and 1000 K to 2 dpa and characterize GB chemistry using STEM-EDS. The segregation behavior is interpreted using rate-theory phase-field modeling informed by atomistic transport data. We find that Fe depletes at GBs across all temperatures via preferential vacancy-solute exchange (inverse Kirkendall effect). Cr segregation reflects a temperature-dependent competition between self-interstitial atom (SIA)-mediated transport toward GBs and vacancy-mediated transport away from GBs, yielding near-zero net segregation at 500 K and depletion at higher temperatures. In contrast, Mn exhibits distinct behavior dominated by thermodynamic segregation that drives local enrichment at the GB. We leverage depth-dependent characterization along the same GB, spanning irradiated and unirradiated regions, to separate radiation-induced and thermodynamic contributions and validate the unirradiated region as an internal thermodynamic reference. Void formation at 800 K and irradiation-induced GB migration at 800 and 1000 K further add mechanistic complexity by suppressing and redistributing the solute. Our combined experimental and computational assessments show that interpreting GB chemistry evolution under irradiation requires concurrent treatment of non-equilibrium kinetic transport, thermodynamic driving forces, bulk sink effects, and GB migration.
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All authors Sohail Shah, Sourabh Bhagwan Kadambi, Anshul Kamboj, Benjamin Diaz, Xinchang Zhang, Jana Howard, Michael Moorehead, Boopathy Kombaiah, Lin Shao, Mukesh Bachhav

Materials Science · Cross-listed from cs.CE

PhaseMatcher: Autoregressive Phase-Set Identification with Spectral Decomposition

Zhonglong Peng, Qiuliang Liu, Chang Chen et al. (+5 more)

Recovering complete phase sets from powder X-ray diffraction (PXRD) is challenging when weak-phase peaks overlap stronger signals. A natural strategy is to identify phases iteratively, removing the contribution of each identified phase from the observed pattern before predicting the next. However, even after a phase is correctly identified, misestimating its contribution can distort the residual and cause subsequent errors. We introduce PhaseMatcher, an autoregressive framework for complete phase-set identification with physics-guided spectral decomposition. After each phase prediction, PhaseMatcher re-estimates the contributions of all selected phases and the residual from the original observation and all selected reference patterns, accounting for physically plausible variation between reference patterns and the corresponding phase contributions in the observation. The resulting residual guides subsequent phase identification, while a separate stopping module determines when the phase set is complete. On synthetic mixtures and controlled mixtures constructed from measured single-phase patterns, PhaseMatcher improves complete-set identification over the evaluated baselines. On PhaseMix-135K, it also estimates contributions and residuals more accurately than scalar subtraction.
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All authors Zhonglong Peng, Qiuliang Liu, Chang Chen, Geng Zhong, Qi Li, Lihong Wang, Lan Jiang, Shifeng Jin

Materials Science · Cross-listed from cs.CE

AnchorPose for Geometry-Aware MOF Assembly through Meso-Grained Pose Generation

Zhonglong Peng, Rui Jiao, Chang Chen et al. (+3 more)

Predicting metal-organic framework (MOF) structures from given building blocks requires recovering their positions and orientations in a periodic crystal. The spatial effects of rotation errors are geometry-dependent and anisotropic. The same angular error can produce different atomic displacements depending on block size, shape, and rotation axis. Angular error alone, without reference to the specific block geometry, therefore cannot fully describe the spatial consequences of a pose error. We introduce AnchorPose, a meso-grained pose generation framework that incorporates this geometric dependence into its generative representation. It represents each block through a small set of representative atoms, combines their local geometry with the current spatial state, and generates their coordinates with Bayesian Flow Networks. Known atom correspondences enable rigid alignment to recover complete building-block poses and return geometrically consistent points to the generation process. This design connects point-level spatial prediction with block-level structural constraints. Geometry participates in the pose state and its prediction, while rigid reconstruction preserves intra-block structure without treating all atomic coordinates as assembly variables. On the MOF benchmark, AnchorPose improves single-candidate match rates over the compared block-level and all-atom baselines.
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All authors Zhonglong Peng, Rui Jiao, Chang Chen, Geng Zhong, Qiuliang Liu, Shifeng Jin

Materials Science · Cross-listed from cond-mat.mes-hall

Current selects the helicity of a chiral phonon

Swagata Acharya, Jerome Jackson and Mark van Schilfgaarde

The emergence of spin-polarized electrons from nonmagnetic chiral molecules and crystals is called Chirality-induced spin selectivity (CISS). A chiral phonon of definite wavevector $q$ can strongly enhance it, but near equilibrium the two helicities $+q$ and $-q$ are equally populated: they are time-reversal partners and their contributions cancel. We show that in a biased chiral conductor the current causes the phonon of one helicity to damp less than the other. The damping asymmetry is odd in the current, odd under $q\rightarrow-q$, invariant under a mirror that reverses the structural handedness, and equal, mode for mode, to the current-induced nonconservative Berry force on the phonon coordinate. Closing the phonon kinetics with a rate equation turns the asymmetry into a net lattice helicity: at any finite bias one helicity is preferentially populated, with no threshold, growing linearly with the current as $V\rightarrow0$; above a threshold that helicity becomes a self-sustained coherent travelling wave. We demonstrate this effect in elemental tellurium, treated as an open quantum system (electronic Hamiltonian, phonon bath, and electron-phonon coupling) within a quasi-ab initio framework. The electronic Hamiltonian is supplied by a vertex-corrected quasiparticle self-consistent $GW$ (QSGW) potential with spin-orbit coupling; nuclear displacements are modeled with a machine-learned interatomic potential, which yields chiral phonon modes at finite $\pm q_z$ on the $\Gamma$-A line. The perturbation to the electronic Hamiltonian from a nuclear displacement is approximated by a frozen-phonon deformation potential. No optical pump is needed: a bias alone drives the current and selects the phonon helicity; reversing the current reverses the selection.
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Materials Science · Cross-listed from cond-mat.mes-hall

Chirality-induced spin selectivity as a nonequilibrium effect: a unified test of competing mechanisms

Swagata Acharya and Mark van Schilfgaarde

For two decades, the origin of Chirality-Induced Spin Selectivity (CISS), the spin polarization of electrons by nonmagnetic chiral systems without magnetic fields, has remained unsettled. Here, we establish a single exact rule defining the fundamental conditions for the effect: in nonmagnetic, time-reversal-invariant conductors, all measurable CISS signals are time-reversal odd and vanish near equilibrium, proving that structural chirality alone is insufficient. By evaluating leading theoretical mechanisms across four levels of nonequilibrium transport, from coherent classical driving to fully non-Markovian quantum baths, we verify this selection rule to machine precision. We show that coherent chiral vibrations generate substantial collinear polarization (up to 10 percent across 0.5-6 THz) that reverses with handedness, whereas incoherent vibrations yield under 1 percent, and non-Markovian bath memory further suppresses the signal. The chiral geometry first makes the electronic motion chiral by accumulating orbital angular momentum; spin-orbit coupling (SOC) then converts that into spin. CISS therefore acts as both a spin polarizer and a spin filter, the latter an order of magnitude weaker. The polarization grows with molecular length and then saturates, matching trends reported for DNA and peptides. Reversing the drive converts decaying spin into a handedness-locked charge-current pulse (inverse-CISS). We find that once the system is driven, the polarization magnitude scales with an effective spin-orbit coupling: making heavy atoms and curved light-atom backbones indistinguishable at equivalent effective SOC. This enables us to chart how geometry, driving field, and length separate those routes.
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Sunday 4 October

Materials Science · Cross-listed from eess.SY

Frequency-Dependent Breakdown of Litz-Wire Insulation Under Repetitive Bipolar Square-Wave Voltages

Md Asifur Rahman, Farzana Islam and Mona Ghassemi

This paper investigates the dielectric breakdown behavior of Litz wire insulation subjected to repetitive fast-edge bipolar square-wave voltages representative of wide-bandgap (WBG) power converter stress. Two conductor sizes, 14 AWG and 16 AWG, were tested in a twisted-pair configuration over frequencies ranging from 1 kHz to 30 kHz using a controlled high-voltage pulse generator with 200 ns rise time. The breakdown voltages obtained at each frequency were statistically analyzed using the weighted two-parameter Weibull method in accordance with IEEE Std 930-2004. Between 1 and 30 kHz, the mean breakdown voltage decreases by approximately 10.7% for the 14 AWG construction and 20.0% for the 16 AWG construction. The 14 AWG specimens exhibit a modest increase between 1 and 5 kHz followed by a decline, whereas the 16 AWG mean decreases across the tested frequencies. The Weibull shape parameter varies nonmonotonically with frequency, characterizing differences in the dispersion of the measured breakdown voltages. These findings provide construction-specific breakdown data relevant to Litz-wire insulation assessment in high-frequency power electronic applications. Possible contributions from charge accumulation, localized discharge activity, and dielectric heating are discussed, but were not directly verified in this study.
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Materials Science

Identifying Plastic Inorganic Semiconductors Requires More Rigorous Criteria

Qiao Wang

The identification of plastic inorganic semiconductors becomes challenging when their mechanical responses depend on crystallographic orientation, sample size, and loading conditions. Using layered GeSe as a model system, we examine its deformation behavior through macroscopic compression, bending, conventional micropillar compression, and eccentric micropillar compression. Under macroscopic compression perpendicular to the layers, GeSe sustains approximately 23% strain without fracture, whereas bending along the c-axis armchair direction produces brittle cleavage fracture. Conventional micropillar compression results in brittle fragmentation, while eccentric loading introduces a shear component that activates pronounced interlayer sliding and accommodates deformation. These contrasting responses reflect the coupled effects of bonding topology, interlayer van der Waals interactions, defect density, stress constraints, and strain path on the competition between sliding and fracture. The results highlight the limitations of identifying plasticity from a single direction, scale, or test and support a systematic evaluation framework combining multiple directions, length scales, loading modes, and characterization techniques. More rigorous and unified criteria are needed to guide reliable materials selection for flexible electronics and devices integrated on curved surfaces.
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Materials Science

CrystalJev: calibrated foundation-model probabilities decide what to compute next in materials discovery

Peng Kang, Yaxuan Sun, Zhen Li et al. (+3 more)

Atomistic foundation models screen hypothetical crystals by thresholding predicted energies, an output that states neither how likely a candidate is to be stable nor whether more computation would change the decision. CrystalJev reads one forward pass of a frozen potential on the unrelaxed structure and returns calibrated probabilities, conformal guarantees and a rule for escalating candidates to relaxation or density-functional theory (DFT). Across 65 Matbench Discovery models, threshold calls hide cost assumptions, and ordering slower computation by its value for the decision, rather than by probability, recovers most of its benefit at a tenth of its cost. In a registered prospective test with 2,100 DFT calculations on ionic substitutions, forecasts calibrated on existing data over-stated the stable fraction of new candidates by 0.9–2.2 percentage points, because the population had shifted, not the labelling protocol; a few hundred labels from the new pool removed this bias more reliably than label-free corrections.
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All authors Peng Kang, Yaxuan Sun, Zhen Li, Yu Liu, Lei Zheng, Huibin Xu

Materials Science · Cross-listed from cond-mat.mes-hall

Density Functional Theory for 2D Transition-Metal Dichalcogenides with Extended Hubbard Parameters

Xue Li, Suad Alshammari, Igor Rozhansky et al. (+2 more)

Accurate modelling of the band-edge electronic structure of transition metal dichalcogenides (TMDs), such as MoS$_2$, is essential for understanding their optical, electronic and spintronic properties and enabling future applications. Here, we supplement the standard PBE exchange-correlation functional with on-metal ($U$) and metal–chalcogen ($V$) Hubbard corrections, which can control the orbital composition of band-edge states and consequently improve the quantitative accuracy of various properties. For MoS$_2$, MoSe$_2$, WS$_2$, and WSe$_2$, we optimise the $U$ and $V$ parameters by comparison with experimentally measured spin–orbit splittings at the conduction and valence band edges, and show that these optimal choices also improve agreement of the computed band gap, and ferroelectric potential drop in rhombohedral bilayers, with experimentally measured values. This provides a highly efficient, scalable framework for quantitatively accurate, high-throughput calculations of monolayer and multilayer TMDs, suitable for implementation in 2D-materials databases, as well as large-scale electronic and spintronic device modelling.
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All authors Xue Li, Suad Alshammari, Igor Rozhansky, James G. McHugh, Vladimir Fal'ko

Materials Science · Cross-listed from cond-mat.mes-hall

New dimensions in magnetism and superconductivity via 3D nanoprinting with focused electron and ion beams

Claire Donnelly, Rosa Córdoba and Amalio Fernández-Pacheco

The extension of nanoscale quantum materials to the third dimension brings new possibilities to geometrically tune emergent properties, emulating or indeed going beyond the physics of bulk materials, with exciting implications for high-density technological integration. Realising such three-dimensional architectures requires nanofabrication techniques that not only enable complex 3D geometries, but also deliver functional quantum materials with emergent phenomena. Recent advances in focused electron- and ion-beam induced deposition (FEBID and FIBID) have made 3D nanopatterning of functional materials in complex geometries increasingly feasible, paving the way for the experimental realisation of new phenomena and device prototyping. In this review, we discuss the use of FEBID and FIBID 3D nanopatterning of superconducting and magnetic materials. We address the underlying mechanisms, and capabilities of these techniques, focusing on the physical phenomena that become accessible. Considering the resolution of the techniques in the context of the fundamental lengthscales of the materials, we discuss the emergent effects that arise due to three dimensional geometries in magnetic and superconducting nanostructures, and highlight perspectives for future developments of the techniques.
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Materials Science

A Scale-Separated Full-Field Monopole Method for Precipitation Modelling

C. W. Sinclair

A scale-separated monopole method is developed for full-field prediction of precipitation under conditions where particle-scale diffusion fields coexist with solute variations over much larger distances. Precipitates are represented by monopole Green's-function solutions, providing a particle-based description of interacting particle growth and dissolution. The direct quasistatic formulation is validated against transient finite-difference calculations and a conventional Kampmann–Wagner numerical model, but becomes inappropriate when spatially heterogeneous particle populations generate slowly relaxing long-wavelength concentration fields. An Ewald decomposition is therefore used to separate the diffusion field by spatial scale. Screened particle-scale fields are treated quasistatically, while the complementary long-range field evolves by transient diffusion. The resulting hybrid formulation retains explicit particle-level precipitation kinetics while allowing mesoscale solute redistribution to evolve on its physical timescale. Application to Al–Sc demonstrates that a transient depletion field generated by localized precipitation can suppress subsequent nucleation and produce persistent spatial variations in precipitate number density and volume fraction.
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Materials Science

Sliding and stacking thin homo-monolayers from energy landscapes and combinatorics

Jose D. Mella, Jose Luis Cabellos, Bernardo S. Mendoza et al. (+1 more)

Structure leads to function: Knowing all possible ways to stack and slide identical monolayers enables the design of functionalities such as nonlinear optical responses and ferroelectricity in layered materials. Besides, mounting experimental evidence points to differing stacking configurations in few-monolayer and bulk samples. To exemplify the core concepts for stacking arbitrary monolayers, ground-state and metastable non-moiré SnSe stacks were first identified using density functional theory and employed to validate a “divide and conquer” combinatoral approach for determining the most probable stacking configurations in materials with an arbitrary number of identical monolayers. A small number of point groups accounts for all possible stacks, which explains experimental second-harmonic optical responses. Finite-temperature effects are also studied despite the granularity of available data. This comprehensive framework readily generalizes to provide a predictive description of arbitrary metastable few-homomonolayer stacks.
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All authors Jose D. Mella, Jose Luis Cabellos, Bernardo S. Mendoza, Salvador Barraza-Lopez

Materials Science · Cross-listed from cond-mat.supr-con

Solid-state reaction synthesis of superconducting refractory-metal germanides for Ge/SiGe quantum devices

Sebastiaan R. Roelofs, Jan Cornelis Wolff, Nick van Loo et al. (+3 more)

Solid-phase reactions offer a route to integrate superconductors into Ge/SiGe heterostructures, but forming high-quality superconducting layers near the buried Ge quantum well remains challenging. We investigate reactions of V, Ta, and Nb with elemental Ge and with the Si$_{0.2}$Ge$_{0.8}$ barrier of Ge/SiGe heterostructures at processing temperatures of 365-390 $^\circ$C. Cross-sectional electron microscopy and low-temperature electrical transport show that deposition on Ge at 390 $^\circ$C, in which approximately 2 nm metal increments are separated by growth stops for in-situ annealing, produces reactions throughout the deposited films and superconducting transitions at approximately 0.14 K for V-Ge, 2.1 K for Ta-Ge, and 2.8 K for Nb-Ge. The Nb-Ge layer has an out-of-plane critical field of approximately 0.8 T at 2.1 K. In the heterostructure samples, intermixing is confined to regions approximately 5-12 nm thick near the metal-SiGe interface, leaving a substantial residual metal layer. Microscopy and transport together suggest that this residual film dominates the measured superconducting response. These results establish low-temperature formation of superconducting refractory-metal-Ge layers while identifying the limited interfacial reaction as the principal obstacle to extending this approach toward the buried quantum well.
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All authors Sebastiaan R. Roelofs, Jan Cornelis Wolff, Nick van Loo, Karina L. Hudson, Giordano Scappucci, Greg P. Mazur

Materials Science

Computing at the Edge Enabled by Indoor Photovoltaics and Ferroelectrics

Robert L. Z. Hoye, Markus Hellenbrand, Nuno Estrócio et al. (+17 more)

The exponential, pervasive rise of artificial intelligence (AI), hosted in large data centres, will test the limits of the underpinning infrastructure, including electricity and water supplies, which are becoming increasingly precious resources. Rather than performing all AI computations in centralized servers, for many functionalities, these can be performed locally across a network of billions of small, autonomous nodes, saving substantial energy costs associated with communication. This alternative paradigm is known as edge computing, or distributed intelligence (DI), but has been held back by the lack of availability of reliable local energy supplies matching the energy requirements of the computational infrastructure. Opportunities to address this challenge are emerging with rapid advances in high-performance indoor photovoltaics (IPVs) for local energy harvesting, as well as reductions in computational cost through neuromorphic or in-memory computing devices. In this perspective, we discuss the requirements of IPVs for DI, the extent to which emerging materials fulfil these requirements, and how current gaps could be addressed. We make the case that (anti)ferroelectric materials can surpass bottlenecks for both electrostatic energy storage and low-power in-memory neuromorphic computing. The core theme of this perspective is that co-creation between energy harvesting, storage and computing is essential for making DI a reliable and more sustainable alternative to centralized AI.
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All authors Robert L. Z. Hoye, Markus Hellenbrand, Nuno Estrócio, Austin M. Kay, Alice Scardina, Alessandro Mezzetti, Ignasi Fina, Jorge Íñiguez-González, Luís S. Marques, Francesco Matteucci, Quanxi Jia, Judith L. MacManus-Driscoll, Bert Offrein, Florencio Sánchez, Beatriz Noheda, George Koutsourakis, Marina Freitag, Gregory Burwell, Giulia Grancini, Jose P. B. Silva

Materials Science · Cross-listed from cond-mat.mes-hall

Multi-bit Ferroelectric-NAND for High-throughput Massive Database Search

Prasanna Venkatesan, Tanvir H. Pantha, Po-Kai Hsu et al. (+28 more)

The growing demand for large-scale database search in data-intensive applications, ranging from proteomics to autonomous systems, has exposed fundamental limitations in von Neumann architectures due to memory bandwidth and energy constraints. Hyperdimensional (HD) computing offers a robust and parallelizable framework for such tasks, but its practical implementation remains challenged by high memory demands. Ultra-high-density, energy-efficient ferroelectric NAND (FE-NAND) memory provides a potential solution by enabling in-situ computation. We fabricate quad-level FE-NAND strings with wide memory windows, disturb resilience, and robust retention. Using these planar FE-NAND strings as building blocks, we experimentally demonstrate in-situ multi-level cell (MLC) dot product operations at the single-cell level and, using experimentally calibrated physics-based simulations, demonstrate Hamming similarity calculations between reference and query hypervectors (HV). This platform leverages the inherent error tolerance of HD computing to achieve >90% search accuracy even at high logic levels (TLC, QLC). When benchmarked on Open Modification Search (OMS) tasks in proteomics with TB-scale datasets, our system shows nearly 1,000x speedup and over 10,000x energy efficiency improvement compared to incumbent solutions. These results establish FE-NAND as a viable in-storage compute architecture for large-scale, high-dimensional data processing.
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All authors Prasanna Venkatesan, Tanvir H. Pantha, Po-Kai Hsu, Sumukh Pinge, Zheyu Li, Chinsung Park, Priyankka Ravikumar, Hari Jayasankar, Lance Fernandes, Weihong Xu, Zihan Xia, Flavio Ponzina, Keming Fan, Amrit Garlapati, Huy Tran, Taeyoung Song, Mengkun Tian, Hang Chen, Winston Chern, Kijoon Kim, Kwangyou Seo, Suhwan Lim, Kwangsoo Kim, Wanki Kim, Daewon Ha, Duygu Kuzum, Shimeng Yu, Mingu Kang, Tajana Rosing, Sourav Dutta, Asif Khan

Materials Science · Cross-listed from cond-mat.str-el

Floquet dressing of bulk metallic bands in 2H-NbSe2

Cong Li, Qirui Cui, Maciej Dendzik et al. (+6 more)

Floquet dressing offers a route to controlling electronic states through periodic optical driving. Its realization in solids has centred primarily on topological-insulator surface states, semiconductors and two-dimensional Dirac semimetals. Extending this control to bulk metals would enable manipulation of the itinerant states underlying metallic transport and collective order. Yet strong screening and rapid scattering have long cast doubt on its feasibility in bulk metals, while photoelectron dressing complicates its identification. Here we identify Floquet dressing of the overlapping, bulk-derived metallic bands of 2H-NbSe2 using time- and angle-resolved photoemission spectroscopy. Photon-shifted replicas in a sparse unoccupied-state window retain the parent-band dispersions and appear only during pump–probe overlap. Rotating the pump's linear polarization at fixed probe polarization redistributes replica weight between momentum-space branches. With a common parameter set, a model accounting for the optical fields inside and outside the solid captures this redistribution through coherent Floquet–Volkov interference more closely than either pathway alone or their incoherent intensity sum. These findings extend Floquet dressing to the itinerant bulk bands of a multiband metal without relying on the observation of energy gaps opened by hybridization between parent bands and their photon-dressed replicas, providing a basis for exploring how coherent optical dressing couples to metallic transport and collective electronic phases.
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All authors Cong Li, Qirui Cui, Maciej Dendzik, Magnus H. Berntsen, Wanyu Chen, Zhilin Li, Anna Delin, Wentao Zhang, Oscar Tjernberg

Materials Science

Anisotropic mesoscale magnetic scattering across the spin-reorientation transition in TbMn6Sn6

Zhuang Xu, Fan Chen, Hui Cheng et al. (+10 more)

TbMn6Sn6 is a centrosymmetric ferrimagnetic kagome metal that combines topological electronic states with strong magnetic anisotropy and a near-room-temperature spin-reorientation transition (SRT). Real-space imaging studies of thin specimens have revealed helical stripes, biskyrmion-like textures, and skyrmion-bubble-like structures in the spin-reorientation regime. Whether such local textures develop into a bulk long-range-ordered skyrmion lattice remains unresolved. Here we present small-angle neutron scattering (SANS) results probing the mesoscale magnetism of a bulk TbMn6Sn6 single crystal. We observe no sixfold SANS Bragg pattern indicative of a long-range-ordered skyrmion lattice under the explored conditions. Instead, the dominant magnetic response is an anisotropic twofold low-Q scattering component whose intensity distribution and field dependence evolve markedly across the spin-reorientation regime. In zero field, a broad and horizontally elongated low-Q signal develops above TSR and weakens as the system approaches the paramagnetic state. At 345 K with H || b, the signal is diffuse and is suppressed rapidly below about 700 Oe. By contrast, at 310 K with H || c, close to TSR, the response is more concentrated and line-shaped and persists to higher fields. The contrasts between these scans likely reflect the combined effects of rapidly evolving magnetic anisotropy near TSR and the field geometry. Our results therefore establish a bulk anisotropic mesoscale magnetic response across the spin-reorientation regime, consistent with stripe- or domain-related textures reported by real-space imaging, while not uniquely identifying their real-space morphology.
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All authors Zhuang Xu, Fan Chen, Hui Cheng, Xinmin Wang, Taisen Zuo, He Cheng, Haitao Hu, Cuiping Zhang, Qian Zhao, Michel Kenzelmann, Jonathan S. White, Junying Shen, Xin Tong

Materials Science

Identification and Structural Decomposition of Hidden Defect Configurations: A Case Study of Charged Oxygen Divacancies in HfO$_2$

Hyunjin Lee, Yoon Kyeung Lee, Keun Heo et al. (+2 more)

Extensive configurational searches have revealed hidden defect structures in crystalline compounds, yet how their local bonding arrangements modify the surrounding atomic environment remains less well understood. We examine this question in hafnium oxide (HfO$_2$), which hosts energetically competing monoclinic (M), tetragonal (T), and polar orthorhombic (PO) polymorphs. For the $c$-axis oxygen-divacancy complex ($T_c$), a local-distortion search with density-functional theory (DFT) relaxation under tetragonal-lattice confinement identifies a hidden family of low-energy configurations ($T_c^{*}$). For the fully charged complex ($2\mathrm{V}_{\mathrm{O}}^{2+}$), structural decomposition using Smooth Overlap of Atomic Positions (SOAP) descriptors reveals mixed M-, T-, and PO-like character, supported by independent analyses of Hf coordination and bond geometry. The idealized $T_c$ reference connects barrierlessly to the lowest-energy mixed-motif $T_c^{*}$ configuration, lowering the energy by $18.4$ meV/f.u. within the confined landscape. After releasing the lattice constraint, we compare transformation pathways to M and PO using solid-state nudged elastic band calculations with cell-relaxed endpoints. The respective barriers increase from $6.9$ and $10.1$ meV/f.u. for the idealized reference to $26.9$ and $15.3$ meV/f.u. for the $T_c^{*}$-derived structure. The larger increase for M makes PO, rather than M, the lower-barrier branch. This case study shows how structural decomposition connects hidden defect configurations with changes in the surrounding atomic environment and kinetic branching between competing polymorphs.
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All authors Hyunjin Lee, Yoon Kyeung Lee, Keun Heo, Shi Liu, Taehun Lee